| 231 |
|
return |
| 232 |
|
end subroutine reaction_field_final |
| 233 |
|
|
| 234 |
< |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, taper, f, do_stress) |
| 234 |
> |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, taper, f, fpair) |
| 235 |
|
|
| 236 |
|
integer, intent(in) :: atom1, atom2 |
| 237 |
|
real(kind=dp), dimension(3), intent(in) :: d |
| 238 |
|
real(kind=dp), intent(in) :: rij, taper |
| 239 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 240 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 241 |
< |
logical, intent(in) :: do_stress |
| 241 |
> |
real( kind = dp ), dimension(3), intent(inout) :: fpair |
| 242 |
|
|
| 243 |
|
real (kind = dp), dimension(3) :: ul1 |
| 244 |
|
real (kind = dp), dimension(3) :: ul2 |
| 320 |
|
f(2,atom2) = f(2,atom2) - dudy |
| 321 |
|
f(3,atom2) = f(3,atom2) - dudz |
| 322 |
|
#endif |
| 323 |
– |
|
| 324 |
– |
if (do_stress) then |
| 323 |
|
|
| 324 |
|
#ifdef IS_MPI |
| 325 |
< |
id1 = tagRow(atom1) |
| 326 |
< |
id2 = tagColumn(atom2) |
| 325 |
> |
id1 = tagRow(atom1) |
| 326 |
> |
id2 = tagColumn(atom2) |
| 327 |
|
#else |
| 328 |
< |
id1 = atom1 |
| 329 |
< |
id2 = atom2 |
| 328 |
> |
id1 = atom1 |
| 329 |
> |
id2 = atom2 |
| 330 |
|
#endif |
| 331 |
< |
|
| 332 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 333 |
< |
|
| 334 |
< |
! because the d vector is the rj - ri vector, and |
| 335 |
< |
! because dudx, dudy, and dudz are the |
| 336 |
< |
! (positive) force on atom i (negative on atom j) we need |
| 337 |
< |
! a negative sign here: |
| 338 |
< |
|
| 339 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 340 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 343 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 344 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 345 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 346 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 347 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 348 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 349 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 350 |
< |
virial_Temp = virial_Temp + & |
| 351 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 352 |
< |
endif |
| 353 |
< |
endif |
| 354 |
< |
endif |
| 355 |
< |
|
| 331 |
> |
|
| 332 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 333 |
> |
|
| 334 |
> |
fpair(1) = fpair(1) + dudx |
| 335 |
> |
fpair(2) = fpair(2) + dudy |
| 336 |
> |
fpair(3) = fpair(3) + dudz |
| 337 |
> |
|
| 338 |
> |
endif |
| 339 |
> |
|
| 340 |
> |
end if |
| 341 |
|
return |
| 342 |
|
end subroutine rf_correct_forces |
| 343 |
|
end module reaction_field |
